GENERAL INFO

Title: 000294421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190022
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1002.30053411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -0.0038 -7.1572 7.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2391 -134.8631 -131.1261 5.2014 0.0053 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -1002.30045557 Eh
Zero-point correction 0.422326 Eh
Thermal correction to Energy 0.448329 Eh
Thermal correction to Enthalpy 0.449273 Eh
Thermal correction to Gibbs Free Energy 0.361939 Eh
Sum of electronic and zero-point Energies -1001.878129 Eh
Sum of electronic and thermal Energies -1001.852127 Eh
Sum of electronic and thermal Enthalpies -1001.851182 Eh
Sum of electronic and thermal Free Energies -1001.938517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0049 -0.0027 -7.1574 7.1574

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7235 -134.3790 -131.1935 3.0397 -0.0074 0.0004

Report data Creative Commons License
This HTML file Creative Commons License